USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 480 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.06) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -145:sc= -0.0431 (180deg=-1.08) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 43 CYS SG : rot 180:sc= -1.37 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.408 X(o=-0.41,f=-0.071) USER MOD Single : A 51 ASN :FLIP amide:sc= -0.659 F(o=-1.4,f=-0.66) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.176 USER MOD Single : A 60 THR OG1 : rot -135:sc= -1.08! USER MOD Single : A 63 GLN : amide:sc= -0.0513 X(o=-0.051,f=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= -0.312 K(o=-0.31,f=-4.3!) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 2.036 -7.269 2.176 1.00 0.00 N ATOM 219 CA TYR A 17 1.297 -6.144 2.736 1.00 0.00 C ATOM 220 C TYR A 17 -0.042 -5.965 2.027 1.00 0.00 C ATOM 221 O TYR A 17 -0.391 -6.733 1.132 1.00 0.00 O ATOM 222 CB TYR A 17 2.121 -4.859 2.625 1.00 0.00 C ATOM 223 CG TYR A 17 3.465 -4.941 3.311 1.00 0.00 C ATOM 224 CD1 TYR A 17 3.621 -5.649 4.496 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.581 -4.309 2.775 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.846 -5.725 5.128 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.812 -4.381 3.399 1.00 0.00 C ATOM 228 CZ TYR A 17 5.939 -5.091 4.574 1.00 0.00 C ATOM 229 OH TYR A 17 7.163 -5.164 5.200 1.00 0.00 O ATOM 0 HA TYR A 17 1.106 -6.355 3.788 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.274 -4.625 1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.553 -4.034 3.055 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.768 -6.149 4.931 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.484 -3.752 1.855 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.948 -6.277 6.050 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.669 -3.884 2.969 1.00 0.00 H new ATOM 0 HH TYR A 17 7.827 -4.665 4.680 1.00 0.00 H new ATOM 239 N GLY A 18 -0.790 -4.944 2.436 1.00 0.00 N ATOM 240 CA GLY A 18 -2.082 -4.682 1.830 1.00 0.00 C ATOM 241 C GLY A 18 -1.975 -4.354 0.355 1.00 0.00 C ATOM 242 O GLY A 18 -0.947 -3.854 -0.103 1.00 0.00 O ATOM 0 H GLY A 18 -0.524 -4.294 3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.724 -5.553 1.959 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.562 -3.853 2.349 1.00 0.00 H new ATOM 246 N GLU A 19 -3.038 -4.636 -0.392 1.00 0.00 N ATOM 247 CA GLU A 19 -3.057 -4.370 -1.825 1.00 0.00 C ATOM 248 C GLU A 19 -4.012 -3.226 -2.153 1.00 0.00 C ATOM 249 O GLU A 19 -5.149 -3.198 -1.682 1.00 0.00 O ATOM 250 CB GLU A 19 -3.466 -5.627 -2.595 1.00 0.00 C ATOM 251 CG GLU A 19 -3.600 -5.408 -4.092 1.00 0.00 C ATOM 252 CD GLU A 19 -2.374 -4.752 -4.698 1.00 0.00 C ATOM 253 OE1 GLU A 19 -1.248 -5.170 -4.353 1.00 0.00 O ATOM 254 OE2 GLU A 19 -2.539 -3.822 -5.514 1.00 0.00 O ATOM 0 H GLU A 19 -3.897 -5.049 -0.028 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.051 -4.079 -2.128 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.728 -6.409 -2.416 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.416 -5.990 -2.203 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.774 -6.366 -4.581 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.474 -4.787 -4.288 1.00 0.00 H new ATOM 261 N ALA A 20 -3.541 -2.284 -2.964 1.00 0.00 N ATOM 262 CA ALA A 20 -4.352 -1.139 -3.356 1.00 0.00 C ATOM 263 C ALA A 20 -4.131 -0.785 -4.823 1.00 0.00 C ATOM 264 O ALA A 20 -3.045 -0.992 -5.365 1.00 0.00 O ATOM 265 CB ALA A 20 -4.040 0.058 -2.471 1.00 0.00 C ATOM 0 H ALA A 20 -2.602 -2.292 -3.362 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.400 -1.409 -3.228 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.654 0.906 -2.776 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.256 -0.191 -1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.986 0.319 -2.570 1.00 0.00 H new ATOM 271 N VAL A 21 -5.167 -0.252 -5.462 1.00 0.00 N ATOM 272 CA VAL A 21 -5.085 0.130 -6.867 1.00 0.00 C ATOM 273 C VAL A 21 -5.429 1.603 -7.056 1.00 0.00 C ATOM 274 O VAL A 21 -6.428 2.092 -6.529 1.00 0.00 O ATOM 275 CB VAL A 21 -6.029 -0.722 -7.736 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.066 -0.191 -9.161 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.601 -2.181 -7.713 1.00 0.00 C ATOM 0 H VAL A 21 -6.073 -0.075 -5.029 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.056 -0.044 -7.183 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.035 -0.656 -7.323 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.738 -0.805 -9.761 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.423 0.839 -9.156 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.064 -0.226 -9.588 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.279 -2.769 -8.332 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.586 -2.269 -8.102 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.631 -2.553 -6.689 1.00 0.00 H new ATOM 287 N ALA A 22 -4.593 2.308 -7.813 1.00 0.00 N ATOM 288 CA ALA A 22 -4.809 3.725 -8.075 1.00 0.00 C ATOM 289 C ALA A 22 -5.974 3.935 -9.037 1.00 0.00 C ATOM 290 O ALA A 22 -5.977 3.401 -10.145 1.00 0.00 O ATOM 291 CB ALA A 22 -3.543 4.359 -8.631 1.00 0.00 C ATOM 0 H ALA A 22 -3.760 1.920 -8.255 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.060 4.208 -7.131 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.720 5.418 -8.822 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.734 4.251 -7.908 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.267 3.864 -9.562 1.00 0.00 H new ATOM 297 N GLN A 23 -6.960 4.714 -8.605 1.00 0.00 N ATOM 298 CA GLN A 23 -8.131 4.991 -9.428 1.00 0.00 C ATOM 299 C GLN A 23 -8.029 6.370 -10.071 1.00 0.00 C ATOM 300 O GLN A 23 -8.392 6.552 -11.234 1.00 0.00 O ATOM 301 CB GLN A 23 -9.406 4.899 -8.588 1.00 0.00 C ATOM 302 CG GLN A 23 -9.687 3.502 -8.059 1.00 0.00 C ATOM 303 CD GLN A 23 -9.994 2.511 -9.163 1.00 0.00 C ATOM 304 OE1 GLN A 23 -10.968 2.668 -9.900 1.00 0.00 O ATOM 305 NE2 GLN A 23 -9.162 1.482 -9.284 1.00 0.00 N ATOM 0 H GLN A 23 -6.971 5.164 -7.690 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.173 4.243 -10.220 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.327 5.588 -7.747 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.253 5.227 -9.191 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.825 3.152 -7.492 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.529 3.542 -7.367 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.367 1.392 -8.651 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.318 0.783 -10.010 1.00 0.00 H new ATOM 314 N TYR A 24 -7.535 7.338 -9.308 1.00 0.00 N ATOM 315 CA TYR A 24 -7.389 8.703 -9.802 1.00 0.00 C ATOM 316 C TYR A 24 -5.929 9.142 -9.763 1.00 0.00 C ATOM 317 O TYR A 24 -5.217 8.890 -8.790 1.00 0.00 O ATOM 318 CB TYR A 24 -8.244 9.662 -8.973 1.00 0.00 C ATOM 319 CG TYR A 24 -9.702 9.266 -8.900 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.104 8.157 -8.167 1.00 0.00 C ATOM 321 CD2 TYR A 24 -10.675 10.002 -9.566 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.436 7.792 -8.098 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.008 9.644 -9.502 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.383 8.538 -8.767 1.00 0.00 C ATOM 325 OH TYR A 24 -13.710 8.177 -8.700 1.00 0.00 O ATOM 0 H TYR A 24 -7.229 7.203 -8.344 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.729 8.726 -10.837 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.840 9.714 -7.962 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.169 10.663 -9.399 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.364 7.570 -7.642 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.384 10.868 -10.143 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.733 6.927 -7.523 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -12.752 10.227 -10.024 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.247 8.806 -9.225 1.00 0.00 H new ATOM 335 N THR A 25 -5.487 9.801 -10.830 1.00 0.00 N ATOM 336 CA THR A 25 -4.112 10.276 -10.921 1.00 0.00 C ATOM 337 C THR A 25 -3.856 11.409 -9.933 1.00 0.00 C ATOM 338 O THR A 25 -4.267 12.547 -10.158 1.00 0.00 O ATOM 339 CB THR A 25 -3.780 10.766 -12.343 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.270 9.831 -13.310 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.279 10.942 -12.517 1.00 0.00 C ATOM 0 H THR A 25 -6.062 10.018 -11.644 1.00 0.00 H new ATOM 0 HA THR A 25 -3.468 9.431 -10.676 1.00 0.00 H new ATOM 0 HB THR A 25 -4.264 11.731 -12.493 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.056 10.151 -14.211 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.068 11.289 -13.529 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.913 11.675 -11.799 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.779 9.988 -12.349 1.00 0.00 H new ATOM 349 N PHE A 26 -3.174 11.089 -8.838 1.00 0.00 N ATOM 350 CA PHE A 26 -2.862 12.080 -7.815 1.00 0.00 C ATOM 351 C PHE A 26 -1.542 12.782 -8.121 1.00 0.00 C ATOM 352 O PHE A 26 -0.789 12.357 -8.997 1.00 0.00 O ATOM 353 CB PHE A 26 -2.793 11.418 -6.437 1.00 0.00 C ATOM 354 CG PHE A 26 -2.678 12.399 -5.306 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.773 13.150 -4.907 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.475 12.571 -4.640 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.669 14.054 -3.867 1.00 0.00 C ATOM 358 CE2 PHE A 26 -1.365 13.473 -3.599 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.464 14.214 -3.212 1.00 0.00 C ATOM 0 H PHE A 26 -2.827 10.151 -8.637 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.657 12.825 -7.813 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.685 10.809 -6.290 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.938 10.742 -6.410 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.718 13.027 -5.415 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.613 11.993 -4.938 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.529 14.634 -3.567 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.421 13.598 -3.089 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.381 14.918 -2.397 1.00 0.00 H new ATOM 369 N LYS A 27 -1.269 13.860 -7.393 1.00 0.00 N ATOM 370 CA LYS A 27 -0.040 14.622 -7.584 1.00 0.00 C ATOM 371 C LYS A 27 0.370 15.324 -6.294 1.00 0.00 C ATOM 372 O LYS A 27 -0.465 15.898 -5.596 1.00 0.00 O ATOM 373 CB LYS A 27 -0.223 15.650 -8.703 1.00 0.00 C ATOM 374 CG LYS A 27 1.017 16.485 -8.969 1.00 0.00 C ATOM 375 CD LYS A 27 0.988 17.099 -10.359 1.00 0.00 C ATOM 376 CE LYS A 27 0.107 18.338 -10.403 1.00 0.00 C ATOM 377 NZ LYS A 27 -1.331 17.989 -10.572 1.00 0.00 N ATOM 0 H LYS A 27 -1.883 14.226 -6.665 1.00 0.00 H new ATOM 0 HA LYS A 27 0.751 13.926 -7.864 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.505 15.131 -9.619 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.049 16.313 -8.445 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.091 17.276 -8.222 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.906 15.862 -8.864 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.001 17.361 -10.663 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.620 16.364 -11.075 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.237 18.909 -9.484 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.424 18.980 -11.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.797 18.711 -11.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.411 17.061 -11.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.791 17.951 -9.640 1.00 0.00 H new ATOM 391 N GLY A 28 1.662 15.276 -5.985 1.00 0.00 N ATOM 392 CA GLY A 28 2.161 15.913 -4.780 1.00 0.00 C ATOM 393 C GLY A 28 3.598 16.373 -4.920 1.00 0.00 C ATOM 394 O GLY A 28 4.380 15.775 -5.660 1.00 0.00 O ATOM 0 H GLY A 28 2.372 14.807 -6.548 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.531 16.769 -4.538 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.086 15.215 -3.946 1.00 0.00 H new ATOM 398 N ASP A 29 3.949 17.439 -4.209 1.00 0.00 N ATOM 399 CA ASP A 29 5.301 17.980 -4.257 1.00 0.00 C ATOM 400 C ASP A 29 6.063 17.657 -2.974 1.00 0.00 C ATOM 401 O ASP A 29 7.291 17.576 -2.972 1.00 0.00 O ATOM 402 CB ASP A 29 5.261 19.493 -4.473 1.00 0.00 C ATOM 403 CG ASP A 29 6.636 20.077 -4.737 1.00 0.00 C ATOM 404 OD1 ASP A 29 7.439 19.417 -5.429 1.00 0.00 O ATOM 405 OD2 ASP A 29 6.908 21.194 -4.250 1.00 0.00 O ATOM 0 H ASP A 29 3.314 17.946 -3.592 1.00 0.00 H new ATOM 0 HA ASP A 29 5.821 17.515 -5.094 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.606 19.720 -5.314 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.829 19.971 -3.594 1.00 0.00 H new ATOM 410 N LEU A 30 5.324 17.475 -1.885 1.00 0.00 N ATOM 411 CA LEU A 30 5.928 17.162 -0.594 1.00 0.00 C ATOM 412 C LEU A 30 6.379 15.705 -0.543 1.00 0.00 C ATOM 413 O LEU A 30 5.857 14.859 -1.269 1.00 0.00 O ATOM 414 CB LEU A 30 4.937 17.441 0.536 1.00 0.00 C ATOM 415 CG LEU A 30 4.296 18.829 0.540 1.00 0.00 C ATOM 416 CD1 LEU A 30 3.238 18.927 1.627 1.00 0.00 C ATOM 417 CD2 LEU A 30 5.355 19.906 0.725 1.00 0.00 C ATOM 0 H LEU A 30 4.306 17.539 -1.870 1.00 0.00 H new ATOM 0 HA LEU A 30 6.803 17.799 -0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.143 16.696 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.451 17.298 1.486 1.00 0.00 H new ATOM 0 HG LEU A 30 3.812 18.986 -0.424 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.794 19.922 1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.463 18.181 1.449 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.697 18.748 2.599 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.880 20.887 0.725 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.869 19.752 1.674 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.075 19.852 -0.091 1.00 0.00 H new ATOM 429 N GLU A 31 7.348 15.421 0.321 1.00 0.00 N ATOM 430 CA GLU A 31 7.867 14.066 0.467 1.00 0.00 C ATOM 431 C GLU A 31 6.757 13.098 0.868 1.00 0.00 C ATOM 432 O GLU A 31 6.599 12.035 0.268 1.00 0.00 O ATOM 433 CB GLU A 31 8.986 14.035 1.511 1.00 0.00 C ATOM 434 CG GLU A 31 10.030 12.962 1.251 1.00 0.00 C ATOM 435 CD GLU A 31 10.996 13.343 0.145 1.00 0.00 C ATOM 436 OE1 GLU A 31 11.799 14.276 0.356 1.00 0.00 O ATOM 437 OE2 GLU A 31 10.948 12.710 -0.930 1.00 0.00 O ATOM 0 H GLU A 31 7.789 16.110 0.930 1.00 0.00 H new ATOM 0 HA GLU A 31 8.269 13.753 -0.497 1.00 0.00 H new ATOM 0 HB2 GLU A 31 9.476 15.008 1.536 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.548 13.873 2.496 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.589 12.775 2.168 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.530 12.030 0.986 1.00 0.00 H new ATOM 444 N VAL A 32 5.989 13.476 1.886 1.00 0.00 N ATOM 445 CA VAL A 32 4.893 12.644 2.366 1.00 0.00 C ATOM 446 C VAL A 32 3.867 12.396 1.265 1.00 0.00 C ATOM 447 O VAL A 32 3.391 11.276 1.088 1.00 0.00 O ATOM 448 CB VAL A 32 4.188 13.287 3.575 1.00 0.00 C ATOM 449 CG1 VAL A 32 5.146 13.403 4.751 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.624 14.648 3.199 1.00 0.00 C ATOM 0 H VAL A 32 6.106 14.353 2.393 1.00 0.00 H new ATOM 0 HA VAL A 32 5.329 11.693 2.673 1.00 0.00 H new ATOM 0 HB VAL A 32 3.359 12.646 3.875 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.631 13.859 5.596 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.498 12.411 5.033 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.997 14.022 4.467 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.129 15.089 4.065 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.434 15.300 2.873 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.904 14.532 2.389 1.00 0.00 H new ATOM 460 N GLU A 33 3.532 13.451 0.529 1.00 0.00 N ATOM 461 CA GLU A 33 2.562 13.348 -0.554 1.00 0.00 C ATOM 462 C GLU A 33 3.114 12.507 -1.702 1.00 0.00 C ATOM 463 O GLU A 33 3.908 12.988 -2.512 1.00 0.00 O ATOM 464 CB GLU A 33 2.183 14.740 -1.064 1.00 0.00 C ATOM 465 CG GLU A 33 1.673 15.669 0.026 1.00 0.00 C ATOM 466 CD GLU A 33 0.198 15.474 0.317 1.00 0.00 C ATOM 467 OE1 GLU A 33 -0.628 15.819 -0.554 1.00 0.00 O ATOM 468 OE2 GLU A 33 -0.131 14.978 1.414 1.00 0.00 O ATOM 0 H GLU A 33 3.918 14.386 0.663 1.00 0.00 H new ATOM 0 HA GLU A 33 1.671 12.857 -0.163 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.053 15.193 -1.539 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.417 14.640 -1.833 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.245 15.500 0.939 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.847 16.703 -0.272 1.00 0.00 H new ATOM 475 N LEU A 34 2.690 11.250 -1.764 1.00 0.00 N ATOM 476 CA LEU A 34 3.143 10.341 -2.811 1.00 0.00 C ATOM 477 C LEU A 34 2.112 10.247 -3.933 1.00 0.00 C ATOM 478 O LEU A 34 0.945 9.939 -3.693 1.00 0.00 O ATOM 479 CB LEU A 34 3.407 8.951 -2.228 1.00 0.00 C ATOM 480 CG LEU A 34 3.625 7.828 -3.244 1.00 0.00 C ATOM 481 CD1 LEU A 34 5.049 7.859 -3.775 1.00 0.00 C ATOM 482 CD2 LEU A 34 3.317 6.476 -2.617 1.00 0.00 C ATOM 0 H LEU A 34 2.033 10.837 -1.102 1.00 0.00 H new ATOM 0 HA LEU A 34 4.070 10.736 -3.226 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.286 9.009 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.565 8.680 -1.591 1.00 0.00 H new ATOM 0 HG LEU A 34 2.944 7.982 -4.081 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.186 7.053 -4.496 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.235 8.817 -4.261 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.748 7.729 -2.949 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.477 5.688 -3.353 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.974 6.313 -1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.279 6.457 -2.285 1.00 0.00 H new ATOM 494 N SER A 35 2.554 10.513 -5.158 1.00 0.00 N ATOM 495 CA SER A 35 1.670 10.460 -6.317 1.00 0.00 C ATOM 496 C SER A 35 1.741 9.094 -6.992 1.00 0.00 C ATOM 497 O SER A 35 2.591 8.267 -6.659 1.00 0.00 O ATOM 498 CB SER A 35 2.041 11.556 -7.318 1.00 0.00 C ATOM 499 OG SER A 35 3.342 11.349 -7.842 1.00 0.00 O ATOM 0 H SER A 35 3.518 10.767 -5.374 1.00 0.00 H new ATOM 0 HA SER A 35 0.649 10.623 -5.972 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.316 11.570 -8.132 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.993 12.530 -6.831 1.00 0.00 H new ATOM 0 HG SER A 35 3.555 12.062 -8.480 1.00 0.00 H new ATOM 505 N PHE A 36 0.842 8.863 -7.943 1.00 0.00 N ATOM 506 CA PHE A 36 0.801 7.597 -8.665 1.00 0.00 C ATOM 507 C PHE A 36 -0.063 7.715 -9.918 1.00 0.00 C ATOM 508 O PHE A 36 -0.874 8.633 -10.043 1.00 0.00 O ATOM 509 CB PHE A 36 0.259 6.488 -7.762 1.00 0.00 C ATOM 510 CG PHE A 36 -0.843 6.942 -6.848 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.135 7.095 -7.322 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.586 7.218 -5.514 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.152 7.512 -6.484 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.598 7.636 -4.672 1.00 0.00 C ATOM 515 CZ PHE A 36 -2.883 7.785 -5.157 1.00 0.00 C ATOM 0 H PHE A 36 0.132 9.536 -8.232 1.00 0.00 H new ATOM 0 HA PHE A 36 1.818 7.346 -8.967 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.109 5.672 -8.384 1.00 0.00 H new ATOM 0 HB3 PHE A 36 1.076 6.088 -7.162 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.351 6.886 -8.359 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.417 7.105 -5.129 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.156 7.624 -6.866 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.385 7.846 -3.634 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.675 8.114 -4.500 1.00 0.00 H new ATOM 525 N ARG A 37 0.119 6.778 -10.844 1.00 0.00 N ATOM 526 CA ARG A 37 -0.641 6.777 -12.088 1.00 0.00 C ATOM 527 C ARG A 37 -1.760 5.741 -12.040 1.00 0.00 C ATOM 528 O ARG A 37 -1.526 4.570 -11.739 1.00 0.00 O ATOM 529 CB ARG A 37 0.282 6.491 -13.274 1.00 0.00 C ATOM 530 CG ARG A 37 0.887 7.742 -13.891 1.00 0.00 C ATOM 531 CD ARG A 37 1.677 7.417 -15.149 1.00 0.00 C ATOM 532 NE ARG A 37 3.073 7.107 -14.853 1.00 0.00 N ATOM 533 CZ ARG A 37 3.927 7.983 -14.337 1.00 0.00 C ATOM 534 NH1 ARG A 37 3.529 9.217 -14.060 1.00 0.00 N ATOM 535 NH2 ARG A 37 5.182 7.625 -14.096 1.00 0.00 N ATOM 0 H ARG A 37 0.786 6.011 -10.756 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.087 7.764 -12.213 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.086 5.832 -12.947 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.279 5.954 -14.039 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.094 8.451 -14.131 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.540 8.228 -13.166 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.217 6.569 -15.657 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.631 8.263 -15.835 1.00 0.00 H new ATOM 0 HE ARG A 37 3.411 6.166 -15.054 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.565 9.495 -14.243 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.187 9.888 -13.664 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.491 6.676 -14.307 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.837 8.299 -13.700 1.00 0.00 H new ATOM 549 N LYS A 38 -2.979 6.180 -12.339 1.00 0.00 N ATOM 550 CA LYS A 38 -4.136 5.292 -12.331 1.00 0.00 C ATOM 551 C LYS A 38 -3.778 3.928 -12.914 1.00 0.00 C ATOM 552 O LYS A 38 -3.264 3.833 -14.027 1.00 0.00 O ATOM 553 CB LYS A 38 -5.286 5.913 -13.126 1.00 0.00 C ATOM 554 CG LYS A 38 -6.474 4.984 -13.303 1.00 0.00 C ATOM 555 CD LYS A 38 -7.317 5.379 -14.503 1.00 0.00 C ATOM 556 CE LYS A 38 -8.521 4.464 -14.664 1.00 0.00 C ATOM 557 NZ LYS A 38 -8.970 4.381 -16.082 1.00 0.00 N ATOM 0 H LYS A 38 -3.191 7.146 -12.590 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.451 5.154 -11.297 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.617 6.821 -12.621 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -4.919 6.211 -14.108 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.121 3.960 -13.426 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.089 5.003 -12.403 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.654 6.409 -14.389 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.707 5.342 -15.406 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.270 3.466 -14.304 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.340 4.829 -14.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.792 3.748 -16.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.234 5.329 -16.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.197 4.008 -16.670 1.00 0.00 H new ATOM 571 N GLY A 39 -4.058 2.874 -12.154 1.00 0.00 N ATOM 572 CA GLY A 39 -3.760 1.529 -12.614 1.00 0.00 C ATOM 573 C GLY A 39 -2.598 0.905 -11.868 1.00 0.00 C ATOM 574 O GLY A 39 -2.641 -0.272 -11.512 1.00 0.00 O ATOM 0 H GLY A 39 -4.485 2.926 -11.229 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.644 0.903 -12.493 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.532 1.555 -13.679 1.00 0.00 H new ATOM 578 N GLU A 40 -1.556 1.696 -11.631 1.00 0.00 N ATOM 579 CA GLU A 40 -0.376 1.211 -10.924 1.00 0.00 C ATOM 580 C GLU A 40 -0.771 0.436 -9.671 1.00 0.00 C ATOM 581 O GLU A 40 -1.819 0.691 -9.075 1.00 0.00 O ATOM 582 CB GLU A 40 0.535 2.382 -10.547 1.00 0.00 C ATOM 583 CG GLU A 40 1.373 2.899 -11.705 1.00 0.00 C ATOM 584 CD GLU A 40 2.579 2.026 -11.987 1.00 0.00 C ATOM 585 OE1 GLU A 40 2.461 0.789 -11.855 1.00 0.00 O ATOM 586 OE2 GLU A 40 3.642 2.578 -12.343 1.00 0.00 O ATOM 0 H GLU A 40 -1.505 2.674 -11.918 1.00 0.00 H new ATOM 0 HA GLU A 40 0.164 0.538 -11.590 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.077 3.197 -10.160 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.198 2.070 -9.740 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.753 2.956 -12.600 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.707 3.913 -11.483 1.00 0.00 H new ATOM 593 N HIS A 41 0.073 -0.511 -9.277 1.00 0.00 N ATOM 594 CA HIS A 41 -0.188 -1.325 -8.095 1.00 0.00 C ATOM 595 C HIS A 41 0.685 -0.879 -6.926 1.00 0.00 C ATOM 596 O HIS A 41 1.890 -1.133 -6.907 1.00 0.00 O ATOM 597 CB HIS A 41 0.062 -2.801 -8.401 1.00 0.00 C ATOM 598 CG HIS A 41 -1.146 -3.519 -8.918 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.682 -4.632 -8.304 1.00 0.00 N ATOM 600 CD2 HIS A 41 -1.925 -3.276 -9.999 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.737 -5.043 -8.985 1.00 0.00 C ATOM 602 NE2 HIS A 41 -2.906 -4.238 -10.019 1.00 0.00 N ATOM 0 H HIS A 41 0.944 -0.734 -9.759 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.233 -1.193 -7.816 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.864 -2.880 -9.135 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.409 -3.298 -7.495 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -1.799 -2.475 -10.713 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.356 -5.893 -8.738 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.644 -4.318 -10.718 1.00 0.00 H new ATOM 611 N ILE A 42 0.070 -0.215 -5.953 1.00 0.00 N ATOM 612 CA ILE A 42 0.792 0.265 -4.781 1.00 0.00 C ATOM 613 C ILE A 42 0.573 -0.657 -3.586 1.00 0.00 C ATOM 614 O ILE A 42 -0.564 -0.946 -3.212 1.00 0.00 O ATOM 615 CB ILE A 42 0.359 1.693 -4.400 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.252 2.568 -5.650 1.00 0.00 C ATOM 617 CG2 ILE A 42 1.342 2.296 -3.407 1.00 0.00 C ATOM 618 CD1 ILE A 42 -0.604 3.799 -5.454 1.00 0.00 C ATOM 0 H ILE A 42 -0.926 0.003 -5.953 1.00 0.00 H new ATOM 0 HA ILE A 42 1.850 0.273 -5.042 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.622 1.646 -3.928 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.252 2.876 -5.955 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.161 1.974 -6.465 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.023 3.305 -3.147 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.373 1.682 -2.507 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.335 2.333 -3.855 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.635 4.372 -6.381 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.615 3.499 -5.179 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.180 4.415 -4.661 1.00 0.00 H new ATOM 630 N CYS A 43 1.669 -1.112 -2.990 1.00 0.00 N ATOM 631 CA CYS A 43 1.598 -2.001 -1.835 1.00 0.00 C ATOM 632 C CYS A 43 1.462 -1.202 -0.542 1.00 0.00 C ATOM 633 O CYS A 43 2.374 -0.471 -0.153 1.00 0.00 O ATOM 634 CB CYS A 43 2.842 -2.889 -1.772 1.00 0.00 C ATOM 635 SG CYS A 43 2.559 -4.500 -1.001 1.00 0.00 S ATOM 0 H CYS A 43 2.617 -0.881 -3.287 1.00 0.00 H new ATOM 0 HA CYS A 43 0.716 -2.632 -1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.217 -3.043 -2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.622 -2.365 -1.219 1.00 0.00 H new ATOM 0 HG CYS A 43 3.667 -5.179 -0.996 1.00 0.00 H new ATOM 641 N LEU A 44 0.319 -1.347 0.119 1.00 0.00 N ATOM 642 CA LEU A 44 0.062 -0.637 1.367 1.00 0.00 C ATOM 643 C LEU A 44 1.055 -1.058 2.446 1.00 0.00 C ATOM 644 O LEU A 44 0.780 -1.957 3.241 1.00 0.00 O ATOM 645 CB LEU A 44 -1.367 -0.903 1.843 1.00 0.00 C ATOM 646 CG LEU A 44 -2.481 -0.499 0.877 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.815 -1.070 1.331 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.561 1.017 0.760 1.00 0.00 C ATOM 0 H LEU A 44 -0.444 -1.950 -0.188 1.00 0.00 H new ATOM 0 HA LEU A 44 0.184 0.430 1.181 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.466 -1.967 2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.520 -0.375 2.784 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.249 -0.909 -0.106 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.596 -0.772 0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.753 -2.158 1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.054 -0.690 2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.359 1.287 0.068 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.769 1.447 1.740 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.612 1.404 0.388 1.00 0.00 H new ATOM 660 N ILE A 45 2.210 -0.402 2.469 1.00 0.00 N ATOM 661 CA ILE A 45 3.243 -0.705 3.452 1.00 0.00 C ATOM 662 C ILE A 45 2.661 -0.752 4.862 1.00 0.00 C ATOM 663 O ILE A 45 2.814 -1.746 5.573 1.00 0.00 O ATOM 664 CB ILE A 45 4.380 0.333 3.412 1.00 0.00 C ATOM 665 CG1 ILE A 45 5.158 0.218 2.100 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.309 0.144 4.603 1.00 0.00 C ATOM 667 CD1 ILE A 45 5.901 1.482 1.727 1.00 0.00 C ATOM 0 H ILE A 45 2.454 0.344 1.817 1.00 0.00 H new ATOM 0 HA ILE A 45 3.648 -1.684 3.195 1.00 0.00 H new ATOM 0 HB ILE A 45 3.945 1.331 3.468 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.871 -0.603 2.180 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.466 -0.038 1.298 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.108 0.884 4.562 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.745 0.269 5.528 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.740 -0.857 4.573 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.430 1.329 0.787 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.191 2.302 1.615 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.618 1.728 2.511 1.00 0.00 H new ATOM 679 N ARG A 46 1.994 0.326 5.257 1.00 0.00 N ATOM 680 CA ARG A 46 1.390 0.407 6.581 1.00 0.00 C ATOM 681 C ARG A 46 0.200 1.363 6.579 1.00 0.00 C ATOM 682 O ARG A 46 0.254 2.439 5.983 1.00 0.00 O ATOM 683 CB ARG A 46 2.425 0.868 7.610 1.00 0.00 C ATOM 684 CG ARG A 46 1.881 0.946 9.027 1.00 0.00 C ATOM 685 CD ARG A 46 1.727 -0.436 9.643 1.00 0.00 C ATOM 686 NE ARG A 46 1.160 -0.377 10.988 1.00 0.00 N ATOM 687 CZ ARG A 46 1.879 -0.126 12.077 1.00 0.00 C ATOM 688 NH1 ARG A 46 3.184 0.088 11.980 1.00 0.00 N ATOM 689 NH2 ARG A 46 1.292 -0.089 13.266 1.00 0.00 N ATOM 0 H ARG A 46 1.858 1.156 4.679 1.00 0.00 H new ATOM 0 HA ARG A 46 1.035 -0.587 6.852 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.273 0.183 7.592 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.802 1.849 7.320 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.551 1.547 9.642 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.915 1.452 9.020 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.087 -1.047 9.007 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.700 -0.926 9.681 1.00 0.00 H new ATOM 0 HE ARG A 46 0.159 -0.537 11.097 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.639 0.060 11.067 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.733 0.280 12.818 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.288 -0.253 13.345 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.844 0.104 14.102 1.00 0.00 H new ATOM 703 N LYS A 47 -0.876 0.961 7.248 1.00 0.00 N ATOM 704 CA LYS A 47 -2.080 1.781 7.324 1.00 0.00 C ATOM 705 C LYS A 47 -1.903 2.915 8.328 1.00 0.00 C ATOM 706 O LYS A 47 -1.901 2.692 9.538 1.00 0.00 O ATOM 707 CB LYS A 47 -3.283 0.921 7.716 1.00 0.00 C ATOM 708 CG LYS A 47 -4.554 1.720 7.943 1.00 0.00 C ATOM 709 CD LYS A 47 -5.654 0.861 8.544 1.00 0.00 C ATOM 710 CE LYS A 47 -7.017 1.520 8.401 1.00 0.00 C ATOM 711 NZ LYS A 47 -8.126 0.561 8.659 1.00 0.00 N ATOM 0 H LYS A 47 -0.939 0.073 7.745 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.257 2.215 6.340 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.462 0.184 6.933 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.044 0.369 8.625 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.344 2.559 8.606 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.895 2.139 6.996 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.666 -0.112 8.053 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.443 0.684 9.599 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.091 2.356 9.096 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.118 1.931 7.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.038 1.048 8.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.071 -0.224 7.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.044 0.188 9.626 1.00 0.00 H new ATOM 725 N VAL A 48 -1.757 4.134 7.818 1.00 0.00 N ATOM 726 CA VAL A 48 -1.582 5.304 8.671 1.00 0.00 C ATOM 727 C VAL A 48 -2.824 5.556 9.517 1.00 0.00 C ATOM 728 O VAL A 48 -2.781 5.461 10.743 1.00 0.00 O ATOM 729 CB VAL A 48 -1.277 6.564 7.838 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.902 7.725 8.747 1.00 0.00 C ATOM 731 CG2 VAL A 48 -0.169 6.283 6.835 1.00 0.00 C ATOM 0 H VAL A 48 -1.756 4.337 6.818 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.736 5.096 9.326 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.175 6.841 7.285 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.690 8.607 8.142 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.729 7.939 9.423 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.018 7.462 9.327 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.034 7.183 6.255 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.734 5.982 7.366 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.480 5.482 6.164 1.00 0.00 H new ATOM 741 N ASN A 49 -3.931 5.879 8.855 1.00 0.00 N ATOM 742 CA ASN A 49 -5.185 6.145 9.548 1.00 0.00 C ATOM 743 C ASN A 49 -6.360 5.513 8.807 1.00 0.00 C ATOM 744 O ASN A 49 -6.177 4.839 7.794 1.00 0.00 O ATOM 745 CB ASN A 49 -5.406 7.653 9.684 1.00 0.00 C ATOM 746 CG ASN A 49 -4.391 8.306 10.602 1.00 0.00 C ATOM 747 OD1 ASN A 49 -4.216 7.892 11.748 1.00 0.00 O ATOM 748 ND2 ASN A 49 -3.714 9.332 10.100 1.00 0.00 N ATOM 0 H ASN A 49 -3.984 5.963 7.840 1.00 0.00 H new ATOM 0 HA ASN A 49 -5.124 5.702 10.542 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -5.351 8.116 8.699 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.410 7.837 10.067 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.016 9.810 10.670 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.892 9.642 9.145 1.00 0.00 H new ATOM 755 N GLU A 50 -7.566 5.736 9.321 1.00 0.00 N ATOM 756 CA GLU A 50 -8.770 5.187 8.709 1.00 0.00 C ATOM 757 C GLU A 50 -9.081 5.894 7.392 1.00 0.00 C ATOM 758 O GLU A 50 -10.051 5.562 6.712 1.00 0.00 O ATOM 759 CB GLU A 50 -9.959 5.318 9.663 1.00 0.00 C ATOM 760 CG GLU A 50 -10.346 6.757 9.959 1.00 0.00 C ATOM 761 CD GLU A 50 -11.353 6.870 11.088 1.00 0.00 C ATOM 762 OE1 GLU A 50 -11.113 6.272 12.158 1.00 0.00 O ATOM 763 OE2 GLU A 50 -12.381 7.555 10.901 1.00 0.00 O ATOM 0 H GLU A 50 -7.735 6.293 10.159 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.593 4.131 8.503 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.817 4.801 9.234 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.720 4.815 10.600 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.452 7.324 10.217 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.762 7.210 9.059 1.00 0.00 H new ATOM 770 N ASN A 51 -8.248 6.868 7.039 1.00 0.00 N ATOM 771 CA ASN A 51 -8.433 7.622 5.804 1.00 0.00 C ATOM 772 C ASN A 51 -7.129 7.708 5.018 1.00 0.00 C ATOM 773 O ASN A 51 -7.115 7.537 3.799 1.00 0.00 O ATOM 774 CB ASN A 51 -8.949 9.029 6.115 1.00 0.00 C ATOM 775 CG ASN A 51 -9.935 9.043 7.266 1.00 0.00 C ATOM 776 OD1 ASN A 51 -11.090 8.419 7.062 1.00 0.00 O flip ATOM 777 ND2 ASN A 51 -9.663 9.608 8.325 1.00 0.00 N flip ATOM 0 H ASN A 51 -7.439 7.154 7.590 1.00 0.00 H new ATOM 0 HA ASN A 51 -9.169 7.098 5.194 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -8.106 9.677 6.355 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -9.426 9.442 5.227 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -8.763 10.075 8.437 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -10.337 9.609 9.090 1.00 0.00 H new ATOM 784 N TRP A 52 -6.036 7.972 5.724 1.00 0.00 N ATOM 785 CA TRP A 52 -4.726 8.079 5.093 1.00 0.00 C ATOM 786 C TRP A 52 -4.026 6.726 5.056 1.00 0.00 C ATOM 787 O TRP A 52 -4.172 5.916 5.973 1.00 0.00 O ATOM 788 CB TRP A 52 -3.859 9.096 5.838 1.00 0.00 C ATOM 789 CG TRP A 52 -4.333 10.509 5.682 1.00 0.00 C ATOM 790 CD1 TRP A 52 -5.253 11.156 6.459 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.915 11.449 4.686 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.430 12.441 6.007 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.620 12.646 4.921 1.00 0.00 C ATOM 794 CE3 TRP A 52 -3.011 11.397 3.622 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.449 13.777 4.127 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.843 12.521 2.835 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.559 13.698 3.091 1.00 0.00 C ATOM 0 H TRP A 52 -6.031 8.116 6.734 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.872 8.419 4.068 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.842 8.841 6.898 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.833 9.022 5.476 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.765 10.721 7.304 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -6.062 13.131 6.414 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.453 10.495 3.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -5.000 14.685 4.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -2.148 12.491 2.009 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.405 14.560 2.458 1.00 0.00 H new ATOM 808 N TYR A 53 -3.265 6.486 3.994 1.00 0.00 N ATOM 809 CA TYR A 53 -2.544 5.228 3.839 1.00 0.00 C ATOM 810 C TYR A 53 -1.104 5.477 3.403 1.00 0.00 C ATOM 811 O TYR A 53 -0.746 6.585 3.007 1.00 0.00 O ATOM 812 CB TYR A 53 -3.251 4.333 2.819 1.00 0.00 C ATOM 813 CG TYR A 53 -4.487 3.654 3.365 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.392 2.464 4.074 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.748 4.202 3.169 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.519 1.838 4.574 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.880 3.585 3.666 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.760 2.403 4.367 1.00 0.00 C ATOM 819 OH TYR A 53 -7.885 1.785 4.863 1.00 0.00 O ATOM 0 H TYR A 53 -3.131 7.146 3.228 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.530 4.724 4.806 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.529 4.933 1.952 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.553 3.572 2.470 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.421 2.020 4.238 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.845 5.126 2.619 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.428 0.912 5.123 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.853 4.026 3.507 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.677 2.313 4.631 1.00 0.00 H new ATOM 829 N GLU A 54 -0.281 4.435 3.477 1.00 0.00 N ATOM 830 CA GLU A 54 1.121 4.539 3.089 1.00 0.00 C ATOM 831 C GLU A 54 1.525 3.373 2.191 1.00 0.00 C ATOM 832 O GLU A 54 1.481 2.215 2.603 1.00 0.00 O ATOM 833 CB GLU A 54 2.014 4.576 4.331 1.00 0.00 C ATOM 834 CG GLU A 54 3.494 4.422 4.019 1.00 0.00 C ATOM 835 CD GLU A 54 4.304 4.006 5.232 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.243 2.815 5.604 1.00 0.00 O ATOM 837 OE2 GLU A 54 4.999 4.869 5.807 1.00 0.00 O ATOM 0 H GLU A 54 -0.561 3.510 3.802 1.00 0.00 H new ATOM 0 HA GLU A 54 1.250 5.466 2.530 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.857 5.520 4.853 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.710 3.781 5.011 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.620 3.680 3.230 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.881 5.366 3.634 1.00 0.00 H new ATOM 844 N GLY A 55 1.920 3.691 0.962 1.00 0.00 N ATOM 845 CA GLY A 55 2.326 2.659 0.024 1.00 0.00 C ATOM 846 C GLY A 55 3.599 3.018 -0.715 1.00 0.00 C ATOM 847 O GLY A 55 4.044 4.165 -0.678 1.00 0.00 O ATOM 0 H GLY A 55 1.966 4.643 0.599 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.473 1.722 0.561 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.526 2.492 -0.697 1.00 0.00 H new ATOM 851 N ARG A 56 4.188 2.034 -1.388 1.00 0.00 N ATOM 852 CA ARG A 56 5.420 2.250 -2.136 1.00 0.00 C ATOM 853 C ARG A 56 5.169 2.145 -3.638 1.00 0.00 C ATOM 854 O ARG A 56 4.200 1.522 -4.073 1.00 0.00 O ATOM 855 CB ARG A 56 6.484 1.236 -1.714 1.00 0.00 C ATOM 856 CG ARG A 56 6.016 -0.207 -1.794 1.00 0.00 C ATOM 857 CD ARG A 56 7.170 -1.152 -2.091 1.00 0.00 C ATOM 858 NE ARG A 56 6.892 -2.514 -1.638 1.00 0.00 N ATOM 859 CZ ARG A 56 6.806 -2.860 -0.358 1.00 0.00 C ATOM 860 NH1 ARG A 56 6.974 -1.949 0.591 1.00 0.00 N ATOM 861 NH2 ARG A 56 6.551 -4.118 -0.026 1.00 0.00 N ATOM 0 H ARG A 56 3.831 1.079 -1.430 1.00 0.00 H new ATOM 0 HA ARG A 56 5.779 3.255 -1.914 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.363 1.360 -2.347 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.795 1.452 -0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.545 -0.491 -0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.257 -0.302 -2.571 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.366 -1.159 -3.163 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.074 -0.785 -1.604 1.00 0.00 H new ATOM 0 HE ARG A 56 6.757 -3.238 -2.343 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.170 -0.980 0.339 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.907 -2.217 1.573 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.421 -4.821 -0.753 1.00 0.00 H new ATOM 0 HH22 ARG A 56 6.485 -4.383 0.957 1.00 0.00 H new ATOM 875 N ILE A 57 6.047 2.760 -4.424 1.00 0.00 N ATOM 876 CA ILE A 57 5.921 2.734 -5.875 1.00 0.00 C ATOM 877 C ILE A 57 7.037 1.911 -6.510 1.00 0.00 C ATOM 878 O ILE A 57 8.100 2.437 -6.843 1.00 0.00 O ATOM 879 CB ILE A 57 5.946 4.155 -6.468 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.803 4.992 -5.889 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.851 4.099 -7.986 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.430 4.461 -6.233 1.00 0.00 C ATOM 0 H ILE A 57 6.853 3.282 -4.080 1.00 0.00 H new ATOM 0 HA ILE A 57 4.960 2.272 -6.099 1.00 0.00 H new ATOM 0 HB ILE A 57 6.891 4.627 -6.200 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.907 5.033 -4.805 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.890 6.015 -6.256 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.870 5.111 -8.389 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.695 3.534 -8.383 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.920 3.611 -8.275 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.670 5.104 -5.790 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.306 4.446 -7.316 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.323 3.449 -5.842 1.00 0.00 H new ATOM 894 N THR A 58 6.788 0.615 -6.677 1.00 0.00 N ATOM 895 CA THR A 58 7.772 -0.280 -7.272 1.00 0.00 C ATOM 896 C THR A 58 8.301 0.281 -8.587 1.00 0.00 C ATOM 897 O THR A 58 7.673 1.139 -9.206 1.00 0.00 O ATOM 898 CB THR A 58 7.176 -1.678 -7.527 1.00 0.00 C ATOM 899 OG1 THR A 58 8.146 -2.515 -8.168 1.00 0.00 O ATOM 900 CG2 THR A 58 5.929 -1.585 -8.393 1.00 0.00 C ATOM 0 H THR A 58 5.914 0.163 -6.409 1.00 0.00 H new ATOM 0 HA THR A 58 8.593 -0.366 -6.560 1.00 0.00 H new ATOM 0 HB THR A 58 6.900 -2.112 -6.566 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.760 -3.402 -8.325 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.526 -2.584 -8.559 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.182 -0.972 -7.890 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.184 -1.133 -9.351 1.00 0.00 H new ATOM 908 N GLY A 59 9.463 -0.210 -9.010 1.00 0.00 N ATOM 909 CA GLY A 59 10.058 0.253 -10.250 1.00 0.00 C ATOM 910 C GLY A 59 10.860 1.527 -10.067 1.00 0.00 C ATOM 911 O GLY A 59 12.063 1.556 -10.330 1.00 0.00 O ATOM 0 H GLY A 59 10.003 -0.920 -8.515 1.00 0.00 H new ATOM 0 HA2 GLY A 59 10.706 -0.526 -10.652 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.272 0.424 -10.985 1.00 0.00 H new ATOM 915 N THR A 60 10.193 2.585 -9.614 1.00 0.00 N ATOM 916 CA THR A 60 10.850 3.868 -9.400 1.00 0.00 C ATOM 917 C THR A 60 11.508 3.926 -8.026 1.00 0.00 C ATOM 918 O THR A 60 12.715 4.128 -7.913 1.00 0.00 O ATOM 919 CB THR A 60 9.856 5.037 -9.530 1.00 0.00 C ATOM 920 OG1 THR A 60 9.082 5.158 -8.331 1.00 0.00 O ATOM 921 CG2 THR A 60 8.931 4.831 -10.719 1.00 0.00 C ATOM 0 H THR A 60 9.198 2.578 -9.388 1.00 0.00 H new ATOM 0 HA THR A 60 11.615 3.964 -10.171 1.00 0.00 H new ATOM 0 HB THR A 60 10.425 5.953 -9.688 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.139 5.287 -8.562 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.238 5.669 -10.790 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.522 4.770 -11.633 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.369 3.906 -10.587 1.00 0.00 H new ATOM 929 N GLY A 61 10.704 3.744 -6.982 1.00 0.00 N ATOM 930 CA GLY A 61 11.227 3.779 -5.629 1.00 0.00 C ATOM 931 C GLY A 61 10.627 4.900 -4.804 1.00 0.00 C ATOM 932 O GLY A 61 10.969 5.070 -3.634 1.00 0.00 O ATOM 0 H GLY A 61 9.701 3.573 -7.050 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.027 2.825 -5.141 1.00 0.00 H new ATOM 0 HA3 GLY A 61 12.310 3.898 -5.664 1.00 0.00 H new ATOM 936 N ARG A 62 9.729 5.666 -5.415 1.00 0.00 N ATOM 937 CA ARG A 62 9.082 6.779 -4.729 1.00 0.00 C ATOM 938 C ARG A 62 7.900 6.291 -3.897 1.00 0.00 C ATOM 939 O ARG A 62 6.861 5.917 -4.438 1.00 0.00 O ATOM 940 CB ARG A 62 8.610 7.824 -5.742 1.00 0.00 C ATOM 941 CG ARG A 62 7.534 7.313 -6.686 1.00 0.00 C ATOM 942 CD ARG A 62 7.510 8.107 -7.984 1.00 0.00 C ATOM 943 NE ARG A 62 8.828 8.177 -8.608 1.00 0.00 N ATOM 944 CZ ARG A 62 9.105 8.943 -9.655 1.00 0.00 C ATOM 945 NH1 ARG A 62 8.162 9.703 -10.194 1.00 0.00 N ATOM 946 NH2 ARG A 62 10.330 8.953 -10.168 1.00 0.00 N ATOM 0 H ARG A 62 9.433 5.537 -6.383 1.00 0.00 H new ATOM 0 HA ARG A 62 9.811 7.235 -4.060 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.228 8.692 -5.205 1.00 0.00 H new ATOM 0 HB3 ARG A 62 9.465 8.162 -6.328 1.00 0.00 H new ATOM 0 HG2 ARG A 62 7.711 6.260 -6.905 1.00 0.00 H new ATOM 0 HG3 ARG A 62 6.561 7.378 -6.200 1.00 0.00 H new ATOM 0 HD2 ARG A 62 6.805 7.647 -8.677 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.149 9.116 -7.785 1.00 0.00 H new ATOM 0 HE ARG A 62 9.577 7.605 -8.217 1.00 0.00 H new ATOM 0 HH11 ARG A 62 7.220 9.700 -9.804 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.379 10.291 -10.999 1.00 0.00 H new ATOM 0 HH21 ARG A 62 11.060 8.371 -9.757 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.541 9.543 -10.973 1.00 0.00 H new ATOM 960 N GLN A 63 8.069 6.297 -2.579 1.00 0.00 N ATOM 961 CA GLN A 63 7.016 5.854 -1.672 1.00 0.00 C ATOM 962 C GLN A 63 6.540 7.003 -0.788 1.00 0.00 C ATOM 963 O GLN A 63 7.153 8.068 -0.755 1.00 0.00 O ATOM 964 CB GLN A 63 7.516 4.699 -0.803 1.00 0.00 C ATOM 965 CG GLN A 63 8.642 5.090 0.140 1.00 0.00 C ATOM 966 CD GLN A 63 8.651 4.266 1.413 1.00 0.00 C ATOM 967 OE1 GLN A 63 9.589 3.511 1.672 1.00 0.00 O ATOM 968 NE2 GLN A 63 7.603 4.407 2.216 1.00 0.00 N ATOM 0 H GLN A 63 8.924 6.603 -2.115 1.00 0.00 H new ATOM 0 HA GLN A 63 6.174 5.509 -2.273 1.00 0.00 H new ATOM 0 HB2 GLN A 63 6.683 4.308 -0.219 1.00 0.00 H new ATOM 0 HB3 GLN A 63 7.859 3.891 -1.449 1.00 0.00 H new ATOM 0 HG2 GLN A 63 9.597 4.971 -0.372 1.00 0.00 H new ATOM 0 HG3 GLN A 63 8.547 6.145 0.396 1.00 0.00 H new ATOM 0 HE21 GLN A 63 6.848 5.044 1.962 1.00 0.00 H new ATOM 0 HE22 GLN A 63 7.553 3.878 3.087 1.00 0.00 H new ATOM 977 N GLY A 64 5.441 6.777 -0.074 1.00 0.00 N ATOM 978 CA GLY A 64 4.902 7.801 0.800 1.00 0.00 C ATOM 979 C GLY A 64 3.472 7.516 1.214 1.00 0.00 C ATOM 980 O GLY A 64 3.061 6.357 1.294 1.00 0.00 O ATOM 0 H GLY A 64 4.915 5.903 -0.086 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.526 7.880 1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.945 8.766 0.294 1.00 0.00 H new ATOM 984 N ILE A 65 2.712 8.573 1.481 1.00 0.00 N ATOM 985 CA ILE A 65 1.320 8.429 1.890 1.00 0.00 C ATOM 986 C ILE A 65 0.378 9.053 0.866 1.00 0.00 C ATOM 987 O ILE A 65 0.801 9.841 0.018 1.00 0.00 O ATOM 988 CB ILE A 65 1.067 9.077 3.265 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.289 10.589 3.189 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.974 8.455 4.317 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.434 11.373 4.159 1.00 0.00 C ATOM 0 H ILE A 65 3.037 9.538 1.421 1.00 0.00 H new ATOM 0 HA ILE A 65 1.121 7.360 1.959 1.00 0.00 H new ATOM 0 HB ILE A 65 0.031 8.895 3.552 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.339 10.805 3.386 1.00 0.00 H new ATOM 0 HG13 ILE A 65 1.079 10.929 2.175 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.784 8.922 5.283 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.772 7.386 4.385 1.00 0.00 H new ATOM 0 HG23 ILE A 65 3.016 8.610 4.037 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.643 12.437 4.050 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.619 11.187 3.948 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.661 11.061 5.178 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.899 8.699 0.951 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.902 9.224 0.032 1.00 0.00 C ATOM 1005 C PHE A 66 -3.311 8.936 0.540 1.00 0.00 C ATOM 1006 O PHE A 66 -3.538 8.013 1.324 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.716 8.619 -1.361 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.414 7.147 -1.339 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -2.410 6.228 -1.051 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -0.137 6.684 -1.606 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -2.137 4.873 -1.030 1.00 0.00 C ATOM 1012 CE2 PHE A 66 0.143 5.331 -1.588 1.00 0.00 C ATOM 1013 CZ PHE A 66 -0.858 4.424 -1.298 1.00 0.00 C ATOM 0 H PHE A 66 -1.265 8.050 1.648 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.771 10.304 -0.029 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.620 8.788 -1.946 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.906 9.141 -1.870 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -3.411 6.574 -0.840 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.650 7.389 -1.831 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -2.922 4.166 -0.804 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.143 4.983 -1.800 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.641 3.366 -1.281 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.281 9.743 0.086 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.684 9.594 0.480 1.00 0.00 C ATOM 1025 C PRO A 67 -6.321 8.337 -0.104 1.00 0.00 C ATOM 1026 O PRO A 67 -6.127 8.020 -1.277 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.349 10.847 -0.095 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.483 11.244 -1.239 1.00 0.00 C ATOM 1029 CD PRO A 67 -4.082 10.862 -0.850 1.00 0.00 C ATOM 0 HA PRO A 67 -5.795 9.493 1.560 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.368 10.640 -0.423 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.409 11.640 0.650 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.787 10.735 -2.153 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.557 12.314 -1.431 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.492 10.561 -1.716 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.556 11.692 -0.378 1.00 0.00 H new ATOM 1037 N ALA A 68 -7.081 7.626 0.722 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.749 6.406 0.286 1.00 0.00 C ATOM 1039 C ALA A 68 -8.795 6.703 -0.782 1.00 0.00 C ATOM 1040 O ALA A 68 -8.785 6.105 -1.858 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.389 5.702 1.473 1.00 0.00 C ATOM 0 H ALA A 68 -7.250 7.874 1.697 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.999 5.748 -0.152 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.884 4.793 1.133 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.620 5.446 2.202 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -9.122 6.363 1.936 1.00 0.00 H new ATOM 1047 N SER A 69 -9.697 7.632 -0.478 1.00 0.00 N ATOM 1048 CA SER A 69 -10.754 8.005 -1.411 1.00 0.00 C ATOM 1049 C SER A 69 -10.225 8.047 -2.842 1.00 0.00 C ATOM 1050 O SER A 69 -10.977 7.865 -3.799 1.00 0.00 O ATOM 1051 CB SER A 69 -11.340 9.366 -1.032 1.00 0.00 C ATOM 1052 OG SER A 69 -12.624 9.545 -1.603 1.00 0.00 O ATOM 0 H SER A 69 -9.717 8.140 0.407 1.00 0.00 H new ATOM 0 HA SER A 69 -11.539 7.251 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.406 9.447 0.053 1.00 0.00 H new ATOM 0 HB3 SER A 69 -10.674 10.159 -1.371 1.00 0.00 H new ATOM 0 HG SER A 69 -12.978 10.422 -1.345 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.926 8.288 -2.979 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.295 8.356 -4.291 1.00 0.00 C ATOM 1060 C TYR A 70 -7.970 6.960 -4.813 1.00 0.00 C ATOM 1061 O TYR A 70 -8.168 6.663 -5.992 1.00 0.00 O ATOM 1062 CB TYR A 70 -7.020 9.199 -4.225 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.278 10.673 -4.009 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -8.004 11.118 -2.912 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.793 11.620 -4.902 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.243 12.463 -2.712 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -7.025 12.968 -4.708 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.751 13.385 -3.612 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.986 14.726 -3.416 1.00 0.00 O ATOM 0 H TYR A 70 -8.289 8.440 -2.197 1.00 0.00 H new ATOM 0 HA TYR A 70 -8.997 8.826 -4.979 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.390 8.827 -3.417 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.460 9.069 -5.151 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.388 10.400 -2.203 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.225 11.297 -5.762 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.812 12.791 -1.855 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.640 13.692 -5.411 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.570 15.240 -4.139 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.471 6.106 -3.926 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.119 4.740 -4.295 1.00 0.00 C ATOM 1081 C VAL A 71 -8.207 3.759 -3.873 1.00 0.00 C ATOM 1082 O VAL A 71 -9.147 4.126 -3.168 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.783 4.313 -3.658 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.703 5.346 -3.939 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.951 4.098 -2.161 1.00 0.00 C ATOM 0 H VAL A 71 -7.301 6.336 -2.947 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.018 4.721 -5.380 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.473 3.368 -4.105 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.767 5.027 -3.481 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.565 5.445 -5.016 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -5.002 6.308 -3.522 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.997 3.797 -1.727 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.285 5.025 -1.695 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.692 3.318 -1.986 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.072 2.510 -4.308 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.045 1.477 -3.975 1.00 0.00 C ATOM 1097 C GLN A 72 -8.422 0.412 -3.078 1.00 0.00 C ATOM 1098 O GLN A 72 -7.421 -0.208 -3.437 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.592 0.831 -5.250 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.394 -0.435 -4.995 1.00 0.00 C ATOM 1101 CD GLN A 72 -11.766 -0.150 -4.417 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -11.984 0.886 -3.788 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -12.700 -1.070 -4.629 1.00 0.00 N ATOM 0 H GLN A 72 -7.299 2.190 -4.891 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.866 1.947 -3.434 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.222 1.552 -5.771 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -8.760 0.597 -5.914 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.505 -0.985 -5.930 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -9.842 -1.079 -4.310 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -12.474 -1.914 -5.156 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.643 -0.933 -4.265 1.00 0.00 H new ATOM 1112 N VAL A 73 -9.021 0.205 -1.910 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.526 -0.785 -0.961 1.00 0.00 C ATOM 1114 C VAL A 73 -9.087 -2.169 -1.268 1.00 0.00 C ATOM 1115 O VAL A 73 -10.290 -2.401 -1.152 1.00 0.00 O ATOM 1116 CB VAL A 73 -8.888 -0.406 0.487 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.356 -1.447 1.461 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -8.351 0.977 0.826 1.00 0.00 C ATOM 0 H VAL A 73 -9.850 0.710 -1.598 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.441 -0.805 -1.062 1.00 0.00 H new ATOM 0 HB VAL A 73 -9.974 -0.381 0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.622 -1.162 2.479 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -8.793 -2.418 1.230 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.271 -1.507 1.372 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.616 1.229 1.853 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.266 0.982 0.720 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.786 1.712 0.149 1.00 0.00 H new ATOM 1128 N SER A 74 -8.207 -3.085 -1.658 1.00 0.00 N ATOM 1129 CA SER A 74 -8.615 -4.447 -1.985 1.00 0.00 C ATOM 1130 C SER A 74 -8.460 -5.365 -0.777 1.00 0.00 C ATOM 1131 O SER A 74 -9.292 -6.242 -0.539 1.00 0.00 O ATOM 1132 CB SER A 74 -7.790 -4.981 -3.158 1.00 0.00 C ATOM 1133 OG SER A 74 -8.288 -6.231 -3.604 1.00 0.00 O ATOM 0 H SER A 74 -7.207 -2.909 -1.755 1.00 0.00 H new ATOM 0 HA SER A 74 -9.667 -4.427 -2.270 1.00 0.00 H new ATOM 0 HB2 SER A 74 -7.812 -4.264 -3.978 1.00 0.00 H new ATOM 0 HB3 SER A 74 -6.748 -5.088 -2.855 1.00 0.00 H new ATOM 0 HG SER A 74 -7.745 -6.550 -4.355 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.388 -5.158 -0.019 1.00 0.00 N ATOM 1140 CA ARG A 75 -7.122 -5.969 1.164 1.00 0.00 C ATOM 1141 C ARG A 75 -6.339 -5.171 2.203 1.00 0.00 C ATOM 1142 O ARG A 75 -5.313 -4.567 1.893 1.00 0.00 O ATOM 1143 CB ARG A 75 -6.343 -7.227 0.780 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.961 -8.093 1.970 1.00 0.00 C ATOM 1145 CD ARG A 75 -5.178 -9.322 1.536 1.00 0.00 C ATOM 1146 NE ARG A 75 -6.054 -10.453 1.241 1.00 0.00 N ATOM 1147 CZ ARG A 75 -6.792 -11.070 2.157 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -6.761 -10.666 3.420 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -7.564 -12.092 1.812 1.00 0.00 N ATOM 0 H ARG A 75 -6.690 -4.437 -0.202 1.00 0.00 H new ATOM 0 HA ARG A 75 -8.078 -6.260 1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.943 -7.819 0.088 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.438 -6.935 0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.364 -7.508 2.670 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.862 -8.403 2.500 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.586 -9.082 0.653 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -4.477 -9.602 2.323 1.00 0.00 H new ATOM 0 HE ARG A 75 -6.102 -10.787 0.279 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -6.170 -9.880 3.690 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -7.329 -11.141 4.122 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -7.592 -12.405 0.842 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -8.130 -12.564 2.517 1.00 0.00 H new ATOM 1163 N GLU A 76 -6.833 -5.174 3.438 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.180 -4.450 4.522 1.00 0.00 C ATOM 1165 C GLU A 76 -4.894 -5.152 4.949 1.00 0.00 C ATOM 1166 O GLU A 76 -4.799 -6.380 4.951 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.125 -4.318 5.719 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.410 -3.573 5.401 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.506 -4.489 4.893 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -9.199 -5.655 4.565 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -10.669 -4.041 4.822 1.00 0.00 O ATOM 0 H GLU A 76 -7.682 -5.669 3.712 1.00 0.00 H new ATOM 0 HA GLU A 76 -5.925 -3.455 4.158 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.374 -5.314 6.086 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.606 -3.801 6.526 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.758 -3.058 6.297 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.206 -2.807 4.652 1.00 0.00 H new ATOM 1178 N PRO A 77 -3.881 -4.356 5.321 1.00 0.00 N ATOM 1179 CA PRO A 77 -2.583 -4.878 5.756 1.00 0.00 C ATOM 1180 C PRO A 77 -2.662 -5.572 7.112 1.00 0.00 C ATOM 1181 O PRO A 77 -3.243 -5.040 8.060 1.00 0.00 O ATOM 1182 CB PRO A 77 -1.709 -3.624 5.848 1.00 0.00 C ATOM 1183 CG PRO A 77 -2.669 -2.510 6.082 1.00 0.00 C ATOM 1184 CD PRO A 77 -3.925 -2.884 5.344 1.00 0.00 C ATOM 0 HA PRO A 77 -2.198 -5.634 5.072 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -0.988 -3.703 6.662 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.140 -3.470 4.931 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -2.865 -2.381 7.146 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.268 -1.565 5.715 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -4.815 -2.516 5.854 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -3.939 -2.466 4.337 1.00 0.00 H new